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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 161774-09-0, Ci-1017, (e)-n-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic acid, 1-azabicyclo(2.2.1)heptan-3-one, o-(3-(3-methoxyphenyl)-2-propynyl)oxime ethanedioate, Pd-142505-0028

Molecular Formula

C₁₈H₂₀N₂O₆

Molecular Weight

360.4 g/mol

InChI Key

FSSMLDVGDZVSES-XYJRJTJESA-N

1 2D Structure

Ci-1017

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic acid

2.1.2 InChI

InChI=1S/C16H18N2O2.C2H2O4/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18;3-1(4)2(5)6/h2,4,6,10,14H,7-9,11-12H2,1H3;(H,3,4)(H,5,6)/b17-16-;

2.1.3 InChI Key

FSSMLDVGDZVSES-XYJRJTJESA-N

2.1.4 Canonical SMILES

COC1=CC=CC(=C1)C#CCON=C2CN3CCC2C3.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

COC1=CC=CC(=C1)C#CCO/N=C\2/CN3CCC2C3.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime Ethanedioate

2. Ci-1017

3. Pd 142505-0028

4. Pd 142505-0028, ((+-)-z)-isomer

5. Pd 142505-0028, ((1r)-z)-isomer

6. Pd 142505-0028, ((1s)-z)-isomer

7. Pd-142505-0028

2.2.2 Depositor-Supplied Synonyms

1. 161774-09-0

2. Ci-1017

3. (e)-n-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic Acid

4. 1-azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime Ethanedioate

5. Pd-142505-0028

2.3 Create Date

2006-05-01

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀N₂O₆
Molecular Weight	360.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	360.13213636 g/mol
Monoisotopic Mass	360.13213636 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	506
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2